MMsINC Database Search


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MMsINC code: MMs00482582

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)C(NCc1ccccc1)C(CC)C

InChI:

InChI=1/C13H19NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0816 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.36719	SlogP: 2.5419	Reactive groups: 0

Topological Properties
Globularity: 0.095158	Sterimol/B1: 2.66062	Sterimol/B2: 3.47791	Sterimol/B3: 3.57094
Sterimol/B4: 5.83284	Sterimol/L: 14.5707

Surface and Volume Properties
Accessible surface: 465.112	Positive charged surface: 300.677	Negative charged surface: 164.435	Volume: 232
Hydrophobic surface: 346.399	Hydrophilic surface: 118.713

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.